N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(2-methoxyphenyl)pyridazin-3-amine

• ChemBase编号: 666037
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nn(c1)C)C)C(Nc1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-12(15-11-23(3)22-13(15)2)19-18-10-9-16(20-21-18)14-7-5-6-8-17(14)24-4/h5-12H,1-4H3,(H,19,21)
• InChIKey: DWLJWFYHCHATLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(2-methoxyphenyl)pyridazin-3-amine
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-6-(2-methoxyphenyl)pyridazin-3-amine
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(2-methoxyphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.713602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.414215
• LogD (pH = 7.4): 2.418665
• Log P: 2.418722
• 摩尔折射率: 108.0254 cm^3
• 极化性: 36.76371 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.15
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5